Autschbach Jochen, Seth Michael, Ziegler Tom
Department of Chemistry, University at Buffalo, Buffalo, New York 14260-3000, USA.
J Chem Phys. 2007 May 7;126(17):174103. doi: 10.1063/1.2735301.
It is shown that it is possible to formulate a sum-over-states (SOS) response theory for static perturbations based directly on the Kohn-Sham formulation of density functional theory (DFT). The SOS-DFT response theory affords expressions analogous to those obtained from the classical Raleigh-Schrodinger perturbation theory, where use is made of a complete set of ground and excited state energies and wave functions. The static SOS-DFT response theory is applicable for both real and imaginary perturbations. The theory is established by making use of time-dependent DFT taken to zero frequency with the use of the adiabatic approximation. In the SOS-DFT formulation the expression for electric (e.g., polarization) and magnetic (e.g., magnetization) response properties are symmetrical.
